diff options
Diffstat (limited to 'sci-chemistry')
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-9999.ebuild | 57 | ||||
| -rw-r--r-- | sci-chemistry/gromacs/metadata.xml | 21 |
2 files changed, 40 insertions, 38 deletions
diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild index 9529978..a099448 100644 --- a/sci-chemistry/gromacs/gromacs-9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-9999.ebuild @@ -1,16 +1,14 @@ -# Copyright 1999-2015 Gentoo Foundation +# Copyright 1999-2016 Gentoo Foundation # Distributed under the terms of the GNU General Public License v2 -# $Header: $ +# $Id$ EAPI=5 -TEST_PV="5.0-rc1" - CMAKE_MAKEFILE_GENERATOR="ninja" PYTHON_COMPAT=( python{3_2,3_3,3_4,3_5} ) -inherit bash-completion-r1 cmake-utils cuda eutils multilib python-single-r1 readme.gentoo toolchain-funcs +inherit bash-completion-r1 cmake-utils cuda eutils multilib python-single-r1 readme.gentoo-r1 toolchain-funcs if [[ $PV = *9999* ]]; then if use python; then @@ -21,12 +19,14 @@ if [[ $PV = *9999* ]]; then https://gerrit.gromacs.org/gromacs.git git://github.com/gromacs/gromacs.git http://repo.or.cz/r/gromacs.git" - EGIT_BRANCH="master" + [[ $PV = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:1}-${PV:2:1}" + inherit git-r3 + KEYWORDS="" fi - inherit git-r3 else SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz - test? ( http://gerrit.gromacs.org/download/regressiontests-${TEST_PV}.tar.gz )" + test? ( http://gerrit.gromacs.org/download/regressiontests-${PV}.tar.gz )" + KEYWORDS="~alpha ~amd64 ~arm ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" fi ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2" @@ -39,8 +39,7 @@ HOMEPAGE="http://www.gromacs.org/" # base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )" SLOT="0/${PV}" -KEYWORDS="" -IUSE="X blas boost cuda +doc -double-precision +fftw lapack +make-symlinks mkl mpi +offensive openmp python +single-precision test +threads +tng ${ACCE_IUSE}" +IUSE="X blas boost cuda +doc -double-precision +fftw lapack mkl mpi +offensive openmp python +single-precision test +threads +tng ${ACCE_IUSE}" CDEPEND=" X? ( @@ -56,8 +55,8 @@ CDEPEND=" mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi ) python? ( - dev-python/numpy - dev-python/sip + dev-python/numpy[${PYTHON_USEDEP}] + dev-python/sip[${PYTHON_USEDEP}] ) " DEPEND="${CDEPEND} @@ -100,8 +99,8 @@ src_unpack() { git-r3_src_unpack if use test; then EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \ - EGIT_BRANCH="master" EGIT_NOUNPACK="yes" EGIT_COMMIT="master" \ - EGIT_SOURCEDIR="${WORKDIR}/regressiontests"\ + EGIT_BRANCH="${EGIT_BRANCH}" \ + EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\ git-r3_src_unpack fi fi @@ -169,10 +168,9 @@ src_configure() { $(cmake-utils_use openmp GMX_OPENMP) $(cmake-utils_use offensive GMX_COOL_QUOTES) $(cmake-utils_use boost GMX_EXTERNAL_BOOST) + $(cmake-utils_use python GMX_PYTHON_BINDINGS) $(cmake-utils_use tng GMX_USE_TNG) $(cmake-utils_use doc GMX_BUILD_MANUAL) - $(cmake-utils_use make-symlinks GMX_SYMLINK_OLD_BINARY_NAMES) - $(cmake-utils_use python GMX_PYTHON_BINDINGS) -DGMX_DEFAULT_SUFFIX=off -DGMX_SIMD="$acce" -DGMX_LIB_INSTALL_DIR="$(get_libdir)" @@ -206,6 +204,8 @@ src_configure() { -DGMX_LIBS_SUFFIX="${suffix}" ) BUILD_DIR="${WORKDIR}/${P}_${x}" cmake-utils_src_configure + [[ ${CHOST} != *-darwin* ]] || \ + sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die use mpi || continue einfo "Configuring for ${x} precision with mpi" mycmakeargs=( @@ -220,6 +220,8 @@ src_configure() { -DGMX_LIBS_SUFFIX="_mpi${suffix}" ) BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake-utils_src_configure + [[ ${CHOST} != *-darwin* ]] || \ + sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die done } @@ -228,9 +230,7 @@ src_compile() { einfo "Compiling for ${x} precision" BUILD_DIR="${WORKDIR}/${P}_${x}"\ cmake-utils_src_compile - # generate bash completion - BUILD_DIR="${WORKDIR}/${P}_${x}"\ - cmake-utils_src_compile completion + # not 100% necessary for rel ebuilds as available from website if use doc; then BUILD_DIR="${WORKDIR}/${P}_${x}"\ cmake-utils_src_compile manual @@ -256,17 +256,24 @@ src_install() { if use doc; then newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf" fi - newbashcomp "${WORKDIR}/${P}_${x}"/src/programs/completion/gmx-completion.bash gromacs use mpi || continue BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ cmake-utils_src_install done - # drop unneeded stuff - rm -f "${ED}"usr/bin/gmx-completion* - rm -f "${ED}"usr/bin/g_options* - rm -f "${ED}"usr/bin/GMXRC* - rm -f "${ED}"usr/lib*/libtng*.a + if use tng; then + insinto /usr/include/tng + doins src/external/tng_io/include/tng/*h + fi + # drop unneeded stuff + rm "${ED}"usr/bin/GMXRC* || die + for x in "${ED}"usr/bin/gmx-completion-*.bash ; do + local n=${x##*/gmx-completion-} + n="${n%.bash}" + cat "${ED}"usr/bin/gmx-completion.bash "$x" > "${T}/${n}" || die + newbashcomp "${T}"/"${n}" "${n}" + done + rm "${ED}"usr/bin/gmx-completion*.bash || die readme.gentoo_create_doc } diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/metadata.xml index 87e0f0a..753027d 100644 --- a/sci-chemistry/gromacs/metadata.xml +++ b/sci-chemistry/gromacs/metadata.xml @@ -1,27 +1,22 @@ <?xml version="1.0" encoding="UTF-8"?> <!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> <pkgmetadata> - <herd>sci-chemistry</herd> - <maintainer> + <maintainer type="person"> <email>ottxor@gentoo.org</email> <name>Christoph Junghans</name> </maintainer> + <maintainer type="project"> + <email>sci-chemistry@gentoo.org</email> + <name>Gentoo Chemistry Project</name> + </maintainer> <use> <flag name="cuda">Enable cuda non-bonded kernels</flag> <flag name="double-precision">More precise calculations at the expense of speed</flag> - <flag name="single-precision">Single precision version of gromacs (default)</flag> - <flag name="boost">Enable external boost library</flag> - <flag name="tng">Enable new trajectory format - tng</flag> - <flag name="make-symlinks">Create symbolic links for pre-5.0 binary names</flag> + <flag name="single-precision">Single precision version of gromacs (default)</flag> + <flag name="boost">Enable external boost library</flag> + <flag name="tng">Enable new trajectory format - tng</flag> <!-- acceleration optimization flags --> - <flag name="sse4_1">Enable sse4.1 acceleration</flag> - <flag name="avx128fma">Enable 128bit avx with fma (e.g. AMD BullDozer)</flag> - <flag name="avx_128_fma">Enable 128bit avx with fma (e.g. AMD BullDozer)</flag> - <flag name="avx256">Enable 256bit avx (e.g. Intel Sandy Bridge)</flag> - <flag name="avx_256">Enable 256bit avx (e.g. Intel Sandy Bridge)</flag> - <flag name="avx2_256">Enable 256bit avx2 (e.g. Intel Haswell)</flag> <flag name="offensive">Enable gromacs partly offensive quotes</flag> - <flag name="openmm">Add acceleration through <pkg>sci-libs/openmm</pkg></flag> <flag name="mkl">Use <pkg>sci-libs/mkl</pkg> for fft, blas, lapack routines</flag> </use> </pkgmetadata> |